Refchem:1061141 (C26H30O13)

Structural Information

Molecular Formula

SMILES

C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O

InChI

InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2

InChIKey

FTVKHUHJWDMWIR-UHFFFAOYSA-N

Compound name

2-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	551.175916	222.1
[M+Na]+	573.157858	231.7
[M-H]-	549.161364	228.6
[M+NH4]+	568.202463	222.0
[M+K]+	589.131798	226.7
[M+H-H2O]+	533.165900	214.5
[M+HCOO]-	595.166841	231.6
[M+CH3COO]-	609.182491	241.6
[M+Na-2H]-	571.143306	246.8
[M]+	550.16809142	234.0
[M]-	550.16918858	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.175916

222.1

[M+Na]+

573.157858

231.7

[M-H]-

549.161364

228.6

[M+NH4]+

568.202463

222.0

[M+K]+

589.131798

226.7

[M+H-H2O]+

533.165900

214.5

[M+HCOO]-

595.166841

231.6

[M+CH3COO]-

609.182491

241.6

[M+Na-2H]-

571.143306

246.8

[M]+

550.16809142

234.0

[M]-

550.16918858

234.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Refchem:1061141

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe